2,3-ditert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid

C28H42F3NO9S — CID 87241492

About 2,3-ditert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid

2,3-ditert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid (PubChem CID 87241492) has the molecular formula C28H42F3NO9S and a molecular weight of 625.70 g/mol. Its IUPAC name is 2,3-ditert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid.

Molecular Properties

• Compound Name: 2,3-ditert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid
• PubChem CID: 87241492
• Molecular Formula: C28H42F3NO9S
• Molecular Weight: 625.70 g/mol
• Exact Mass: 625.25
• IUPAC Name: 2,3-ditert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid
• SMILES: CC(C)(C)OC(=O)NC(C(=O)O)(C(C(CCCOS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C28H42F3NO9S/c1-24(2,3)20(27(22(35)36,25(4,5)6)32-23(37)41-26(7,8)9)19(21(33)34)14-11-15-40-42(38,39)18-13-10-12-17(16-18)28(29,30)31/h10,12-13,16,19-20H,11,14-15H2,1-9H3,(H,32,37)(H,33,34)(H,35,36)
• InChIKey: KKJLWJSAZLRNSR-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 156.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.70
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid?

The IUPAC name of 2,3-ditert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid (CID 87241492) is 2,3-ditert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid.

What is the SMILES notation for 2,3-ditert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid?

The canonical SMILES for 2,3-ditert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid is CC(C)(C)OC(=O)NC(C(=O)O)(C(C(CCCOS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)O)C(C)(C)C)C(C)(C)C.

What is the InChIKey of 2,3-ditert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid?

The InChIKey is KKJLWJSAZLRNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42F3NO9S/c1-24(2,3)20(27(22(35)36,25(4,5)6)32-23(37)41-26(7,8)9)19(21(33)34)14-11-15-40-42(38,39)18-13-10-12-17(16-18)28(29,30)31/h10,12-13,16,19-20H,11,14-15H2,1-9H3,(H,32,37)(H,33,34)(H,35,36).

What are the key properties of 2,3-ditert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid?

2,3-ditert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid has a molecular weight of 625.70 g/mol, XLogP of 5.95, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-ditert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid is sourced from PubChem (CID 87241492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).